2-methylhept-1-ene

• ChemBase ID: 73729
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: C=C(CCCCC)C
• Canonical SMILES: CCCCCC(=C)C
• InChI: InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h2,4-7H2,1,3H3
• InChIKey: RCBGGJURENJHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhept-1-ene
• IUPAC Traditional name: 2-methyl-1-heptene
• Synonyms: 2-Methylhept-1-ene; 2-Methyl-1-heptene; 2-METHYL-1-HEPTENE; 2-甲基-1-庚烯

Database IDs

• CAS Number: 15870-10-7
• EC Number: 239-993-2
• MDL Number: MFCD00009517
• Beilstein Number: 1733419
• PubChem SID: 24847007; 162038648
• PubChem CID: 27519

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5150797
• LogD (pH = 7.4): 3.5150797
• Log P: 3.5150797
• Molar Refractivity: 38.3353 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: > 35°C; 117-120 °C(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 0.713 g/mL at 25 °C(lit.); 0.722 g/mL at 20 °C
• Refractive Index: n20/D 1.411(lit.); n20/D 1.412
• Vapor Pressure: 38 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65; R:10
• Safety Statements: 9-16-23-29-33-62; S:9-16-29
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3(CH2)4C(CH3)=CH2

DETAILS

MP Biomedicals - 05206703

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111058

Packaging
5, 25 g in glass bottle